biotite 1.0.0__cp311-cp311-macosx_11_0_arm64.whl → 1.1.0__cp311-cp311-macosx_11_0_arm64.whl

biotite/sequence/align/matrix.py

@@ -2,14 +2,21 @@
 # under the 3-Clause BSD License. Please see 'LICENSE.rst' for further
 # information.
 
+__all__ = ["SubstitutionMatrix"]
 __name__ = "biotite.sequence.align"
 __author__ = "Patrick Kunzmann"
 
-import os
+import functools
+from pathlib import Path
 import numpy as np
-from biotite.sequence.seqtypes import NucleotideSequence, ProteinSequence
+from biotite.sequence.seqtypes import (
+    NucleotideSequence,
+    PositionalSequence,
+    ProteinSequence,
+)
 
-__all__ = ["SubstitutionMatrix"]
+# Directory of matrix files
+_DB_DIR = Path(__file__).parent / "matrix_data"
 
 
 class SubstitutionMatrix(object):
@@ -59,6 +66,11 @@ class SubstitutionMatrix(object):
             - **RBLOSUM<n>_<BLOCKS>**
             - **CorBLOSUM<n>_<BLOCKS>**
 
+        - Structural alphabet substitution matrices
+
+            - **3Di** - For 3Di alphabet from ``foldseek`` :footcite:`VanKempen2024`
+            - **PB** - For Protein Blocks alphabet from *PBexplore* :footcite:`Barnoud2017`
+
     A list of all available matrix names is returned by
     :meth:`list_db()`.
 
@@ -78,6 +90,11 @@ class SubstitutionMatrix(object):
         or a dictionary mapping the symbol pairing to scores,
         or a string referencing a matrix in the internal database.
 
+    Attributes
+    ----------
+    shape : tuple
+        The shape of the substitution matrix.
+
     Raises
     ------
     KeyError
@@ -110,7 +127,7 @@ class SubstitutionMatrix(object):
     Creating an identity substitution matrix via the score matrix:
 
     >>> alph = NucleotideSequence.alphabet_unamb
-    >>> matrix = SubstitutionMatrix(alph, alph, np.identity(len(alph)))
+    >>> matrix = SubstitutionMatrix(alph, alph, np.identity(len(alph), dtype=int))
     >>> print(matrix)
         A   C   G   T
     A   1   0   0   0
@@ -124,9 +141,6 @@ class SubstitutionMatrix(object):
     >>> matrix = SubstitutionMatrix(alph, alph, "BLOSUM50")
     """
 
-    # Directory of matrix files
-    _db_dir = os.path.join(os.path.dirname(os.path.realpath(__file__)), "matrix_data")
-
     def __init__(self, alphabet1, alphabet2, score_matrix):
         self._alph1 = alphabet1
         self._alph2 = alphabet2
@@ -139,7 +153,21 @@ class SubstitutionMatrix(object):
                     f"Matrix has shape {score_matrix.shape}, "
                     f"but {alph_shape} is required"
                 )
+            if not np.issubdtype(score_matrix.dtype, np.integer):
+                raise TypeError("Score matrix must be an integer ndarray")
             self._matrix = score_matrix.astype(np.int32)
+            # If the score matrix was converted from a a float matrix,
+            # inf values would be converted to 2**31,
+            # which is probably undesired and gives overflow issues in the alignment
+            # functions
+            if (
+                np.any(self._matrix == np.iinfo(np.int32).max) or
+                np.any(self._matrix == np.iinfo(np.int32).min)
+            ):  # fmt: skip
+                raise ValueError(
+                    "Score values are too large. "
+                    "Maybe it was converted from a float matrix containing inf values?"
+                )
         elif isinstance(score_matrix, str):
             matrix_dict = SubstitutionMatrix.dict_from_db(score_matrix)
             self._fill_with_matrix_dict(matrix_dict)
@@ -151,34 +179,18 @@ class SubstitutionMatrix(object):
         # score matrix -> make the score matrix read-only
         self._matrix.setflags(write=False)
 
-    def __repr__(self):
-        """Represent SubstitutionMatrix as a string for debugging."""
-        return (
-            f"SubstitutionMatrix({self._alph1.__repr__()}, {self._alph2.__repr__()}, "
-            f"np.{np.array_repr(self._matrix)})"
-        )
-
-    def __eq__(self, item):
-        if not isinstance(item, SubstitutionMatrix):
-            return False
-        if self._alph1 != item.get_alphabet1():
-            return False
-        if self._alph2 != item.get_alphabet2():
-            return False
-        if not np.array_equal(self.score_matrix(), item.score_matrix()):
-            return False
-        return True
-
-    def __ne__(self, item):
-        return not self == item
+    @property
+    def shape(self):
+        """
+        Get the shape (i.e. the length of both alphabets)
+        of the substitution matrix.
 
-    def _fill_with_matrix_dict(self, matrix_dict):
-        self._matrix = np.zeros((len(self._alph1), len(self._alph2)), dtype=np.int32)
-        for i in range(len(self._alph1)):
-            for j in range(len(self._alph2)):
-                sym1 = self._alph1.decode(i)
-                sym2 = self._alph2.decode(j)
-                self._matrix[i, j] = int(matrix_dict[sym1, sym2])
+        Returns
+        -------
+        shape : tuple
+            Matrix shape.
+        """
+        return (len(self._alph1), len(self._alph2))
 
     def get_alphabet1(self):
         """
@@ -280,26 +292,155 @@ class SubstitutionMatrix(object):
         code2 = self._alph2.encode(symbol2)
         return self._matrix[code1, code2]
 
-    def shape(self):
+    def as_positional(self, sequence1, sequence2):
         """
-        Get the shape (i.e. the length of both alphabets)
-        of the subsitution matrix.
+        Transform this substitution matrix and two sequences into positional
+        equivalents.
+
+        This means the new substitution matrix is position-specific: It has the lengths
+        of the sequences instead of the lengths of their alphabets.
+        Its scores represent the same scores as the original matrix, but now mapped
+        onto the positions of the sequences.
+
+        Parameters
+        ----------
+        sequence1, sequence2 : seq.Sequence, length=n
+            The sequences to create the positional equivalents from.
 
         Returns
         -------
-        shape : tuple
-            Matrix shape.
+        pos_matrix : align.SubstitutionMatrix, shape=(n, n)
+            The position-specific substitution matrix.
+        pos_sequence1, pos_sequence2 : PositionalSequence, length=n
+            The positional sequences.
+
+        Notes
+        -----
+        After the transformation the substitution scores remain the same, i.e.
+        `substitution_matrix.get_score(sequence1[i], sequence2[j])` is equal to
+        `pos_matrix.get_score(pos_sequence1[i], pos_sequence2[j])`.
+
+        Examples
+        --------
+
+        Run an alignment with the usual substitution matrix:
+
+        >>> seq1 = ProteinSequence("BIQTITE")
+        >>> seq2 = ProteinSequence("IQLITE")
+        >>> matrix = SubstitutionMatrix.std_protein_matrix()
+        >>> print(matrix)
+            A   C   D   E   F   G   H   I   K   L   M   N   P   Q   R   S   T   V   W   Y   B   Z   X   *
+        A   4   0  -2  -1  -2   0  -2  -1  -1  -1  -1  -2  -1  -1  -1   1   0   0  -3  -2  -2  -1   0  -4
+        C   0   9  -3  -4  -2  -3  -3  -1  -3  -1  -1  -3  -3  -3  -3  -1  -1  -1  -2  -2  -3  -3  -2  -4
+        D  -2  -3   6   2  -3  -1  -1  -3  -1  -4  -3   1  -1   0  -2   0  -1  -3  -4  -3   4   1  -1  -4
+        E  -1  -4   2   5  -3  -2   0  -3   1  -3  -2   0  -1   2   0   0  -1  -2  -3  -2   1   4  -1  -4
+        F  -2  -2  -3  -3   6  -3  -1   0  -3   0   0  -3  -4  -3  -3  -2  -2  -1   1   3  -3  -3  -1  -4
+        G   0  -3  -1  -2  -3   6  -2  -4  -2  -4  -3   0  -2  -2  -2   0  -2  -3  -2  -3  -1  -2  -1  -4
+        H  -2  -3  -1   0  -1  -2   8  -3  -1  -3  -2   1  -2   0   0  -1  -2  -3  -2   2   0   0  -1  -4
+        I  -1  -1  -3  -3   0  -4  -3   4  -3   2   1  -3  -3  -3  -3  -2  -1   3  -3  -1  -3  -3  -1  -4
+        K  -1  -3  -1   1  -3  -2  -1  -3   5  -2  -1   0  -1   1   2   0  -1  -2  -3  -2   0   1  -1  -4
+        L  -1  -1  -4  -3   0  -4  -3   2  -2   4   2  -3  -3  -2  -2  -2  -1   1  -2  -1  -4  -3  -1  -4
+        M  -1  -1  -3  -2   0  -3  -2   1  -1   2   5  -2  -2   0  -1  -1  -1   1  -1  -1  -3  -1  -1  -4
+        N  -2  -3   1   0  -3   0   1  -3   0  -3  -2   6  -2   0   0   1   0  -3  -4  -2   3   0  -1  -4
+        P  -1  -3  -1  -1  -4  -2  -2  -3  -1  -3  -2  -2   7  -1  -2  -1  -1  -2  -4  -3  -2  -1  -2  -4
+        Q  -1  -3   0   2  -3  -2   0  -3   1  -2   0   0  -1   5   1   0  -1  -2  -2  -1   0   3  -1  -4
+        R  -1  -3  -2   0  -3  -2   0  -3   2  -2  -1   0  -2   1   5  -1  -1  -3  -3  -2  -1   0  -1  -4
+        S   1  -1   0   0  -2   0  -1  -2   0  -2  -1   1  -1   0  -1   4   1  -2  -3  -2   0   0   0  -4
+        T   0  -1  -1  -1  -2  -2  -2  -1  -1  -1  -1   0  -1  -1  -1   1   5   0  -2  -2  -1  -1   0  -4
+        V   0  -1  -3  -2  -1  -3  -3   3  -2   1   1  -3  -2  -2  -3  -2   0   4  -3  -1  -3  -2  -1  -4
+        W  -3  -2  -4  -3   1  -2  -2  -3  -3  -2  -1  -4  -4  -2  -3  -3  -2  -3  11   2  -4  -3  -2  -4
+        Y  -2  -2  -3  -2   3  -3   2  -1  -2  -1  -1  -2  -3  -1  -2  -2  -2  -1   2   7  -3  -2  -1  -4
+        B  -2  -3   4   1  -3  -1   0  -3   0  -4  -3   3  -2   0  -1   0  -1  -3  -4  -3   4   1  -1  -4
+        Z  -1  -3   1   4  -3  -2   0  -3   1  -3  -1   0  -1   3   0   0  -1  -2  -3  -2   1   4  -1  -4
+        X   0  -2  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -2  -1  -1   0   0  -1  -2  -1  -1  -1  -1  -4
+        *  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4  -4   1
+        >>> alignment = align_optimal(seq1, seq2, matrix, gap_penalty=-10)[0]
+        >>> print(alignment)
+        BIQTITE
+        -IQLITE
+
+        Running the alignment with positional equivalents gives the same result:
+
+        >>> pos_matrix, pos_seq1, pos_seq2 = matrix.as_positional(seq1, seq2)
+        >>> print(pos_matrix)
+            I   Q   L   I   T   E
+        B  -3   0  -4  -3  -1   1
+        I   4  -3   2   4  -1  -3
+        Q  -3   5  -2  -3  -1   2
+        T  -1  -1  -1  -1   5  -1
+        I   4  -3   2   4  -1  -3
+        T  -1  -1  -1  -1   5  -1
+        E  -3   2  -3  -3  -1   5
+        >>> pos_alignment = align_optimal(pos_seq1, pos_seq2, pos_matrix, gap_penalty=-10)[0]
+        >>> print(pos_alignment)
+        BIQTITE
+        -IQLITE
+
+        Increase the substitution score for the first symbols in both sequences to align
+        to each other:
+
+        >>> score_matrix = pos_matrix.score_matrix().copy()
+        >>> score_matrix[0, 0] = 100
+        >>> biased_matrix = SubstitutionMatrix(
+        ...     pos_matrix.get_alphabet1(), pos_matrix.get_alphabet2(), score_matrix
+        ... )
+        >>> print(biased_matrix)
+            I   Q   L   I   T   E
+        B 100   0  -4  -3  -1   1
+        I   4  -3   2   4  -1  -3
+        Q  -3   5  -2  -3  -1   2
+        T  -1  -1  -1  -1   5  -1
+        I   4  -3   2   4  -1  -3
+        T  -1  -1  -1  -1   5  -1
+        E  -3   2  -3  -3  -1   5
+        >>> biased_alignment = align_optimal(pos_seq1, pos_seq2, biased_matrix, gap_penalty=-10)[0]
+        >>> print(biased_alignment)
+        BIQTITE
+        I-QLITE
         """
-        return (len(self._alph1), len(self._alph2))
+        pos_sequence1 = PositionalSequence(sequence1)
+        pos_sequence2 = PositionalSequence(sequence2)
+
+        pos_score_matrix = self._matrix[
+            tuple(_cartesian_product(sequence1.code, sequence2.code).T)
+        ].reshape(len(sequence1), len(sequence2))
+        pos_matrix = SubstitutionMatrix(
+            pos_sequence1.get_alphabet(),
+            pos_sequence2.get_alphabet(),
+            pos_score_matrix,
+        )
+
+        return pos_matrix, pos_sequence1, pos_sequence2
+
+    def __repr__(self):
+        """Represent SubstitutionMatrix as a string for debugging."""
+        return (
+            f"SubstitutionMatrix({self._alph1.__repr__()}, {self._alph2.__repr__()}, "
+            f"np.{np.array_repr(self._matrix)})"
+        )
+
+    def __eq__(self, item):
+        if not isinstance(item, SubstitutionMatrix):
+            return False
+        if self._alph1 != item.get_alphabet1():
+            return False
+        if self._alph2 != item.get_alphabet2():
+            return False
+        if not np.array_equal(self.score_matrix(), item.score_matrix()):
+            return False
+        return True
+
+    def __ne__(self, item):
+        return not self == item
 
     def __str__(self):
         # Create matrix in NCBI format
         string = " "
         for symbol in self._alph2:
-            string += f" {symbol:>3}"
+            string += f" {str(symbol):>3}"
         string += "\n"
         for i, symbol in enumerate(self._alph1):
-            string += f"{symbol:>1}"
+            string += f"{str(symbol):>1}"
             for j in range(len(self._alph2)):
                 string += f" {int(self._matrix[i,j]):>3d}"
             string += "\n"
@@ -350,7 +491,7 @@ class SubstitutionMatrix(object):
         matrix_dict : dict
             A dictionary representing the substitution matrix.
         """
-        filename = SubstitutionMatrix._db_dir + os.sep + matrix_name + ".mat"
+        filename = _DB_DIR / f"{matrix_name}.mat"
         with open(filename, "r") as f:
             return SubstitutionMatrix.dict_from_str(f.read())
 
@@ -364,11 +505,10 @@ class SubstitutionMatrix(object):
         db_list : list
             List of matrix names in the internal database.
         """
-        files = os.listdir(SubstitutionMatrix._db_dir)
-        # Remove '.mat' from files
-        return [file[:-4] for file in sorted(files)]
+        return [path.stem for path in _DB_DIR.glob("*.mat")]
 
     @staticmethod
+    @functools.cache
     def std_protein_matrix():
         """
         Get the default :class:`SubstitutionMatrix` for protein sequence
@@ -379,9 +519,12 @@ class SubstitutionMatrix(object):
         matrix : SubstitutionMatrix
             Default matrix.
         """
-        return _matrix_blosum62
+        return SubstitutionMatrix(
+            ProteinSequence.alphabet, ProteinSequence.alphabet, "BLOSUM62"
+        )
 
     @staticmethod
+    @functools.cache
     def std_nucleotide_matrix():
         """
         Get the default :class:`SubstitutionMatrix` for DNA sequence
@@ -392,13 +535,88 @@ class SubstitutionMatrix(object):
         matrix : SubstitutionMatrix
             Default matrix.
         """
-        return _matrix_nuc
+        return SubstitutionMatrix(
+            NucleotideSequence.alphabet_amb, NucleotideSequence.alphabet_amb, "NUC"
+        )
 
+    @staticmethod
+    @functools.cache
+    def std_3di_matrix():
+        """
+        Get the default :class:`SubstitutionMatrix` for 3Di sequence
+        alignments.
+        :footcite:`VanKempen2024`
 
-# Preformatted BLOSUM62 and NUC substitution matrix from NCBI
-_matrix_blosum62 = SubstitutionMatrix(
-    ProteinSequence.alphabet, ProteinSequence.alphabet, "BLOSUM62"
-)
-_matrix_nuc = SubstitutionMatrix(
-    NucleotideSequence.alphabet_amb, NucleotideSequence.alphabet_amb, "NUC"
-)
+        Returns
+        -------
+        matrix : SubstitutionMatrix
+            Default matrix.
+        """
+        # Import inside function to avoid circular import
+        from biotite.structure.alphabet.i3d import I3DSequence
+
+        return SubstitutionMatrix(I3DSequence.alphabet, I3DSequence.alphabet, "3Di")
+
+    @staticmethod
+    @functools.cache
+    def std_protein_blocks_matrix(undefined_match=200, undefined_mismatch=-200):
+        """
+        Get the default :class:`SubstitutionMatrix` for Protein Blocks sequences.
+
+        The matrix is adapted from *PBxplore* :footcite:`Barnoud2017`.
+
+        Parameters
+        ----------
+        undefined_match, undefined_mismatch : int, optional
+            The match and mismatch score for undefined symbols.
+            The default values were chosen arbitrarily, but are in the order of
+            magnitude of the other score values.
+
+        Returns
+        -------
+        matrix : SubstitutionMatrix
+            Default matrix.
+
+        References
+        ----------
+
+        .. footbibliography::
+
+        """
+        from biotite.structure.alphabet.pb import ProteinBlocksSequence
+
+        alphabet = ProteinBlocksSequence.alphabet
+        undefined_symbol = ProteinBlocksSequence.undefined_symbol
+        matrix_dict = SubstitutionMatrix.dict_from_db("PB")
+        # Add match/mismatch scores for undefined symbols residues
+        for symbol in alphabet:
+            if symbol == undefined_symbol:
+                continue
+            matrix_dict[symbol, undefined_symbol] = undefined_mismatch
+            matrix_dict[undefined_symbol, symbol] = undefined_mismatch
+        matrix_dict[undefined_symbol, undefined_symbol] = undefined_match
+        return SubstitutionMatrix(
+            alphabet,
+            alphabet,
+            matrix_dict,
+        )
+
+    def _fill_with_matrix_dict(self, matrix_dict):
+        self._matrix = np.zeros((len(self._alph1), len(self._alph2)), dtype=np.int32)
+        for i in range(len(self._alph1)):
+            for j in range(len(self._alph2)):
+                sym1 = self._alph1.decode(i)
+                sym2 = self._alph2.decode(j)
+                self._matrix[i, j] = int(matrix_dict[sym1, sym2])
+
+
+def _cartesian_product(array1, array2):
+    """
+    Create all combinations of elements from two arrays.
+    """
+    return np.transpose(
+        [
+            np.repeat(array1, len(array2)),
+            np.tile(array2, len(array1)),
+        ]
+    )

biotite/sequence/align/matrix_data/3Di.mat

@@ -0,0 +1,24 @@
+# 3Di bit/2
+# Background (precomputed optional): 0.0489372 0.0306991 0.101049 0.0329671 0.0276149 0.0416262 0.0452521 0.030876 0.0297251 0.0607036 0.0150238 0.0215826 0.0783843 0.0512926 0.0264886 0.0610702 0.0201311 0.215998 0.0310265 0.0295417 0.00001
+# Lambda     (precomputed optional): 0.351568
+    a   c   d   e   f   g   h   i   k   l   m   n   p   q   r   s   t   v   w   y
+a   6  -3   1   2   3  -2  -2  -7  -3  -3 -10  -5  -1   1  -4  -7  -5  -6   0  -2
+c  -3   6  -2  -8  -5  -4  -4 -12 -13   1 -14   0   0   1  -1   0  -8   1  -7  -9
+d   1  -2   4  -3   0   1   1  -3  -5  -4  -5  -2   1  -1  -1  -4  -2  -3  -2  -2
+e   2  -8  -3   9  -2  -7  -4 -12 -10  -7 -17  -8  -6  -3  -8 -10 -10 -13  -6  -3
+f   3  -5   0  -2   7  -3  -3  -5   1  -3  -9  -5  -2   2  -5  -8  -3  -7   4  -4
+g  -2  -4   1  -7  -3   6   3   0  -7  -7  -1  -2  -2  -4   3  -3   4  -6  -4  -2
+h  -2  -4   1  -4  -3   3   6  -4  -7  -6  -6   0  -1  -3   1  -3  -1  -5  -5   3
+i  -7 -12  -3 -12  -5   0  -4   8  -5 -11   7  -7  -6  -6  -3  -9   6 -12  -5  -8
+k  -3 -13  -5 -10   1  -7  -7  -5   9 -11  -8 -12  -6  -5  -9 -14  -5 -15   5  -8
+l  -3   1  -4  -7  -3  -7  -6 -11 -11   6 -16  -3  -2   2  -4  -4  -9   0  -8  -9
+m -10 -14  -5 -17  -9  -1  -6   7  -8 -16  10  -9  -9 -10  -5 -10   3 -16  -6  -9
+n  -5   0  -2  -8  -5  -2   0  -7 -12  -3  -9   7   0  -2   2   3  -4   0  -8  -5
+p  -1   0   1  -6  -2  -2  -1  -6  -6  -2  -9   0   4   0   0  -2  -4   0  -4  -5
+q   1   1  -1  -3   2  -4  -3  -6  -5   2 -10  -2   0   5  -2  -4  -5  -1  -2  -5
+r  -4  -1  -1  -8  -5   3   1  -3  -9  -4  -5   2   0  -2   6   2   0  -1  -6  -3
+s  -7   0  -4 -10  -8  -3  -3  -9 -14  -4 -10   3  -2  -4   2   6  -6   0 -11  -9
+t  -5  -8  -2 -10  -3   4  -1   6  -5  -9   3  -4  -4  -5   0  -6   8  -9  -5  -5
+v  -6   1  -3 -13  -7  -6  -5 -12 -15   0 -16   0   0  -1  -1   0  -9   3 -10 -11
+w   0  -7  -2  -6   4  -4  -5  -5   5  -8  -6  -8  -4  -2  -6 -11  -5 -10   8  -6
+y  -2  -9  -2  -3  -4  -2   3  -8  -8  -9  -9  -5  -5  -5  -3  -9  -5 -11  -6   9

biotite/sequence/align/matrix_data/PB.license

@@ -0,0 +1,21 @@
+The MIT License (MIT)
+
+Copyright (c) 2013 Poulain, A. G. de Brevern
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

biotite/sequence/align/matrix_data/PB.mat

@@ -0,0 +1,18 @@
+# PB substitution matrix, adapted from PBxplore
+   a     b     c     d     e     f     g     h     i     j     k     l     m     n     o     p
+a  516   -59   113  -105  -411  -177   -27  -361    47  -103  -644  -259  -599  -372  -124   -83
+b  -59   541  -146  -210  -155  -310   -97    90   182  -128   -30    29  -745  -242  -165    22
+c  113  -146   360   -14  -333  -240    49  -438  -269  -282  -688  -682  -608  -455  -147     6
+d -105  -210   -14   221     5  -131  -349  -278  -253  -173  -585  -670 -1573 -1048  -691  -497
+e -411  -155  -333     5   520   185   186   138  -378   -70  -112  -514 -1136  -469  -617  -632
+f -177  -310  -240  -131   185   459   -99   -45  -445    83  -214   -88  -547  -629  -406  -552
+g  -27   -97    49  -349   186   -99   665   -99   -89  -118  -409  -138  -124   172   128   254
+h -361    90  -438  -278   138   -45   -99   632  -205   316   192  -108  -712  -359    95  -399
+i   47   182  -269  -253  -378  -445   -89  -205   696   186     8    15  -709  -269  -169   226
+j -103  -128  -282  -173   -70    83  -118   316   186   768   196     5  -398  -340  -117  -104
+k -644   -30  -688  -585  -112  -214  -409   192     8   196   568   -65  -270  -231  -471  -382
+l -259    29  -682  -670  -514   -88  -138  -108    15     5   -65   533  -131     8   -11  -316
+m -599  -745  -608 -1573 -1136  -547  -124  -712  -709  -398  -270  -131   241    -4  -190  -155
+n -372  -242  -455 -1048  -469  -629   172  -359  -269  -340  -231     8    -4   703    88   146
+o -124  -165  -147  -691  -617  -406   128    95  -169  -117  -471   -11  -190    88   716    58
+p  -83    22     6  -497  -632  -552   254  -399   226  -104  -382  -316  -155   146    58   609

biotite/sequence/alphabet.py

@@ -410,6 +410,9 @@ class LetterAlphabet(Alphabet):
             symbols = symbols.astype("U1")
         return symbols
 
+    def is_letter_alphabet(self):
+        return True
+
     def __contains__(self, symbol):
         if not isinstance(symbol, (str, bytes)):
             return False

biotite/sequence/graphics/color_schemes/3di_flower.json

@@ -0,0 +1,48 @@
+{
+    "comment": "Generated with 'gecos --matrix 3Di --name flower --lmin 60 --lmax 80 -f 3di_flower.json'",
+    "name": "flower",
+    "alphabet": [
+        "a",
+        "c",
+        "d",
+        "e",
+        "f",
+        "g",
+        "h",
+        "i",
+        "k",
+        "l",
+        "m",
+        "n",
+        "p",
+        "q",
+        "r",
+        "s",
+        "t",
+        "v",
+        "w",
+        "y"
+    ],
+    "colors": {
+        "a": "#a189a1",
+        "c": "#ff5806",
+        "d": "#ab9a93",
+        "e": "#e754d5",
+        "f": "#8191b5",
+        "g": "#cbc7ae",
+        "h": "#dac1bc",
+        "i": "#5eaf6e",
+        "k": "#04c1fd",
+        "l": "#ff544b",
+        "m": "#07e560",
+        "n": "#f28d05",
+        "p": "#b68767",
+        "q": "#bc8277",
+        "r": "#eebe86",
+        "s": "#ffa103",
+        "t": "#a4c49a",
+        "v": "#ed6903",
+        "w": "#3a97d8",
+        "y": "#f7adfd"
+    }
+}

biotite/sequence/graphics/color_schemes/pb_flower.json

@@ -16,7 +16,8 @@
         "m",
         "n",
         "o",
-        "p"
+        "p",
+        "z"
     ],
     "colors": {
         "a": "#31b5fc",

biotite/sequence/graphics/colorschemes.py

@@ -94,27 +94,32 @@ def get_color_scheme(name, alphabet, default="#FFFFFF"):
     >>> print(color_scheme)
     ['#3737f5', '#37f537', '#f5f537', '#f53737']
     """
+    # Try exact alphabet match first
+    for scheme in _color_schemes:
+        if scheme["name"] == name and scheme["alphabet"] == alphabet:
+            return _fit_color_scheme(alphabet, scheme, default)
+    # If no exact match was found, try to find a scheme for an alphabet
+    # that extends the given alphabet
     for scheme in _color_schemes:
         if scheme["name"] == name and scheme["alphabet"].extends(alphabet):
-            colors = scheme["colors"]
-            # Replace None values with default color
-            colors = [color if color is not None else default for color in colors]
-            # Only return colors that are in scope of this alphabet
-            # and not the extended alphabet
-            return colors[: len(alphabet)]
+            return _fit_color_scheme(alphabet, scheme, default)
+
     raise ValueError(f"Unkown scheme '{name}' for given alphabet")
 
 
-def list_color_scheme_names(alphabet):
+def list_color_scheme_names(alphabet, strict=False):
     """
     Get a list of available color scheme names for a given alphabet.
 
     Parameters
     ----------
     alphabet : Alphabet
-        The alphbet to get the color scheme names for.
-        The alphabet of the scheme must equal or extend this parameter,
-        to be included in the list.
+        The alphabet to get the color scheme names for.
+    strict : bool, optional
+        If set to true, only schemes with an exact match to the given
+        alphabet are included in the list.
+        If set to false, schemes with an alphabet that extends the given
+        alphabet are also included.
 
     Returns
     -------
@@ -123,7 +128,9 @@ def list_color_scheme_names(alphabet):
     """
     scheme_list = []
     for scheme in _color_schemes:
-        if scheme["alphabet"].extends(alphabet):
+        if strict and scheme["alphabet"] == alphabet:
+            scheme_list.append(scheme["name"])
+        if not strict and scheme["alphabet"].extends(alphabet):
             scheme_list.append(scheme["name"])
     return scheme_list
 
@@ -135,3 +142,29 @@ _color_schemes = []
 for file_name in glob.glob(_scheme_dir + os.sep + "*.json"):
     scheme = load_color_scheme(file_name)
     _color_schemes.append(scheme)
+
+
+def _fit_color_scheme(alphabet, color_scheme, default_color):
+    """
+    Fit a color scheme to the given alphabet.
+
+    Parameters
+    ----------
+    alphabet : Alphabet
+        The alphabet to get the color scheme for.
+    color_scheme : dict
+        The color scheme.
+    default_color : str or tuple
+        The default color.
+
+    Returns
+    -------
+    scheme : list of str
+        The colors from the scheme.
+    """
+    colors = color_scheme["colors"]
+    # Replace None values with default color
+    colors = [color if color is not None else default_color for color in colors]
+    # Only return colors that are in scope of this alphabet
+    # and not the extended alphabet
+    return colors[: len(alphabet)]